A Density Functional Theory Investigations of Half-Heusler Compounds RhVZ (Z = P, As, Sb)

  • Rashid Ahmad
  • Nasir Mehmood
Original Paper


We have studied the half-Heusler compounds RhVZ (Z = P, As, Sb) using Density Functional Theory (DFT). The method of the Full Potential Linearly Augmented Plane Wave (FP-LAPW) is employed in the Wien2k package for calculation of structural, elastic, mechanical, electronic, magnetic, and optical properties. Lattice constants are found in the range 5.67 − 5.80 Å. Analysis of elastic properties shows that two of the compounds namely RhVP and RhVAs are ductile while RhVSb is brittle in nature. All three compounds are half-metals as revealed from the band structures and Density of States (DoS) calculations. In all of them, spin-down channels have the small band gaps, while spin-up channels are conducting. These compounds follow the Slater-Pauling 18 (M T o t = Z T o t − 18) electron rule with the total magnetic moments in the range 1 − 2 μ B. Optical properties like dielectric function, refractive index, reflectivity, conductivity, and absorption coefficient are calculated and discussed.


Half-Heusler compounds Half-metallic compounds Optical properties Electronic properties Magnetic properties Ferromagnetic materials 


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Copyright information

© Springer Science+Business Media, LLC 2017

Authors and Affiliations

  1. 1.Department of PhysicsKohat University of Science and TechnologyKohatPakistan

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